(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one

C27H27NO3 — CID 94072923

IUPAC(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
SMILESCCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO3/c1-4-19-9-11-22(12-10-19)25-24(21-13-15-23(31-3)16-14-21)26(29)27(30)28(25)17-20-7-5-18(2)6-8-20/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyNBIBAJPDKJWAQB-VWLOTQADSA-N
MW413.52 g/mol
LogP5.62
Rot. Bonds6

About (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one

(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 94072923) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
PubChem CID94072923
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
SMILESCCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO3/c1-4-19-9-11-22(12-10-19)25-24(21-13-15-23(31-3)16-14-21)26(29)27(30)28(25)17-20-7-5-18(2)6-8-20/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyNBIBAJPDKJWAQB-VWLOTQADSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774223
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774227
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072858
2-(4-ethylphenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774151
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 94072869
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94072965
2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50774168
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2S)-3-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94071913
(2S)-1-benzyl-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 51981990
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one (CID 94072923) is (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one is CCc1ccc([C@H]2C(c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is NBIBAJPDKJWAQB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO3/c1-4-19-9-11-22(12-10-19)25-24(21-13-15-23(31-3)16-14-21)26(29)27(30)28(25)17-20-7-5-18(2)6-8-20/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one?
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 413.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 94072923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).